ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate

C27H32N2O6 — CID 55676683

IUPACethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2OC)c1
InChIInChI=1S/C27H32N2O6/c1-3-34-25(30)17-35-20-11-8-10-19(16-20)28-26(31)23-15-18-9-4-6-13-22(18)29(23)27(32)21-12-5-7-14-24(21)33-2/h5,7-8,10-12,14,16,18,22-23H,3-4,6,9,13,15,17H2,1-2H3,(H,28,31)
InChIKeyPAXMIBOZZAXSLG-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.05
Rot. Bonds8

About ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate

ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate (PubChem CID 55676683) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
PubChem CID55676683
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Nameethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2OC)c1
InChIInChI=1S/C27H32N2O6/c1-3-34-25(30)17-35-20-11-8-10-19(16-20)28-26(31)23-15-18-9-4-6-13-22(18)29(23)27(32)21-12-5-7-14-24(21)33-2/h5,7-8,10-12,14,16,18,22-23H,3-4,6,9,13,15,17H2,1-2H3,(H,28,31)
InChIKeyPAXMIBOZZAXSLG-UHFFFAOYSA-N
XLogP4.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 47090980
1-(2-methoxybenzoyl)-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 42958677
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676565
N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676479
N-[4-(cyanomethyl)phenyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676462
N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676497
N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676135
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645485
(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98785907
methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55645459
ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate
CID 129377005
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645419

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate (CID 55676683) is ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate is CCOC(=O)COc1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2OC)c1.
What is the InChIKey of ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate?
The InChIKey is PAXMIBOZZAXSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-34-25(30)17-35-20-11-8-10-19(16-20)28-26(31)23-15-18-9-4-6-13-22(18)29(23)27(32)21-12-5-7-14-24(21)33-2/h5,7-8,10-12,14,16,18,22-23H,3-4,6,9,13,15,17H2,1-2H3,(H,28,31).
What are the key properties of ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate?
ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate has a molecular weight of 480.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 55676683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).